On the nature of elementary reactions from methane to hydrogen over transition metals

Elementary reactions that are relevant to catalytic hydrogen production have been evaluated over a wide range of transition metals. The UBI-QEP formalism was used to estimate heats of chemisorption and activation energies. The reactions were evaluated on a clean surface with the primary purpose of illustrating relative differences of intrinsic properties. The results were supportive of what is typically observed experimentally, in particular with respect to the relative difference between classical combustion catalysts (Pt, Pd) and state-of-art reforming catalysts (Ni, Rh). The likely scrambling of CHx species was also predicted which is in accordance with isotopic tracer studies in the literature.